Information card for entry 1573013

Structure parameters

• Formula: C48 H38 B2
• Calculated formula: C48 H38 B2
• SMILES: B12c3ccc4C=C5c6c(C(c7c(cc(cc7C)C)C)=CB5c5ccc(C=C2c2c(C(=C1)c1c(cc(cc1C)C)C)cccc2)c3c45)cccc6
• Title of publication: Metal-free alkyne annulation enabling π-extension of boron-doped polycyclic aromatic hydrocarbons.
• Authors of publication: Anitha, Mandala; Chin, To-Jen; Liu, Guan-Cheng; Hsieh, Chi-Tien; Wang, Kuan-Hua; Li, Shu-Li; Cheng, Mu-Jeng; Farrell, Jeffrey M.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 39
• Pages of publication: 16210 - 16215
• a: 19.8935 ± 0.0012 Å
• b: 7.5081 ± 0.0004 Å
• c: 11.7916 ± 0.0007 Å
• α: 90°
• β: 92.113 ± 0.002°
• γ: 90°
• Cell volume: 1760.02 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No